N-(cyanomethyl)-1-ethyl-N,2-dimethylimidazole-4-sulfonamide

C9H14N4O2S — CID 62064624

IUPACN-(cyanomethyl)-1-ethyl-N,2-dimethylimidazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)N(C)CC#N)nc1C
InChIInChI=1S/C9H14N4O2S/c1-4-13-7-9(11-8(13)2)16(14,15)12(3)6-5-10/h7H,4,6H2,1-3H3
InChIKeyDUEWGUPKRDSQOG-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.36
Rot. Bonds4

About N-(cyanomethyl)-1-ethyl-N,2-dimethylimidazole-4-sulfonamide

N-(cyanomethyl)-1-ethyl-N,2-dimethylimidazole-4-sulfonamide (PubChem CID 62064624) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is N-(cyanomethyl)-1-ethyl-N,2-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-1-ethyl-N,2-dimethylimidazole-4-sulfonamide
PubChem CID62064624
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC NameN-(cyanomethyl)-1-ethyl-N,2-dimethylimidazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)N(C)CC#N)nc1C
InChIInChI=1S/C9H14N4O2S/c1-4-13-7-9(11-8(13)2)16(14,15)12(3)6-5-10/h7H,4,6H2,1-3H3
InChIKeyDUEWGUPKRDSQOG-UHFFFAOYSA-N
XLogP0.36
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-1-ethyl-N,2-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-(cyanomethyl)-1-ethyl-N,2-dimethylimidazole-4-sulfonamide (CID 62064624) is N-(cyanomethyl)-1-ethyl-N,2-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-(cyanomethyl)-1-ethyl-N,2-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-(cyanomethyl)-1-ethyl-N,2-dimethylimidazole-4-sulfonamide is CCn1cc(S(=O)(=O)N(C)CC#N)nc1C.
What is the InChIKey of N-(cyanomethyl)-1-ethyl-N,2-dimethylimidazole-4-sulfonamide?
The InChIKey is DUEWGUPKRDSQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-4-13-7-9(11-8(13)2)16(14,15)12(3)6-5-10/h7H,4,6H2,1-3H3.
What are the key properties of N-(cyanomethyl)-1-ethyl-N,2-dimethylimidazole-4-sulfonamide?
N-(cyanomethyl)-1-ethyl-N,2-dimethylimidazole-4-sulfonamide has a molecular weight of 242.30 g/mol, XLogP of 0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-1-ethyl-N,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 62064624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).